2026-04-30T05:10:56Zhttps://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/802042025-12-01T20:08:37Zcom_10324_1159com_10324_931com_10324_894col_10324_1310
UVaDOC
author
Sandoval, Johanna
author
Germán, Estefanía
author
Alonso Martín, Julio Alfonso
author
López Santodomingo, María José
2025-12-01T18:23:59Z
2025-12-01T18:23:59Z
2025
Small Structures 2025, 0, e202500508
2688-4062
https://uvadoc.uva.es/handle/10324/80204
10.1002/SSTR.202500508
Small Structures
2688-4062
Transition metal (TM) atoms and clusters supported on layered materials can be used to build single-atom (SAC), and single-cluster catalysts (SCC), respectively. To gain insight and to contribute to the rational design of SACs and SCCs, we investigate the structure and stability of SACs and SCCs of V, Co, and Pd, built on two supports, graphdiyne (GDY) and boron-graphdiyne (BGDY), using the density functional formalism. GDY and BGDY are carbon-based layered materials exhibiting a structure of uniformly distributed nanopores. The triangular pores of GDY and the hexagonal pores of BGDY host TM atoms and clusters attached with high adsorption energies, favoring the stability of these systems. Diffusion of metal atoms on GDY and BGDY is hindered by large activation barriers preventing the aggregation of atoms. Adsorption of metal atoms (one, two or three atoms per cell) or clusters (one TM 6 per cell) induce global distortions in the hexagonal lattice of BGDY. However, the GDY lattice is more robust and its global structure is quite insensitive to metal doping. Local distortions of the carbon chains are observed in both
layers in the proximity of the adsorbed atoms and clusters. This work gives support to the development of highly stable SACs and SCCs that can be built through deposition of TM atoms and clusters on GDY and BGDY.
eng
Building single‐atom and single‐cluster metal catalysts supported on graphdiyne and boron‐graphdiyne
info:eu-repo/semantics/article
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URL
https://uvadoc.uva.es/bitstream/10324/80204/1/Small%20Structures%20-%202025%20-%20Sandoval.pdf
File
MD5
1475e088c97688decedc738760ea7d51
2323443
application/pdf
Small Structures - 2025 - Sandoval.pdf